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Gas phase rovibrational analysis of the high frequency intermolecular hydrogen bonded bending overtone 2ν06 [ν0=1132.4783(2) cm−1] in HCN‐‐‐HF and its corresponding perdeuterated fundamental ν16 [ν0=409.1660(2) cm−1] are reported. Evaluated rovibrational parameters provide the basis for quantitative modeling of the molecular dynamics associated with this vibration. A quantum mechanical calculation permits determination of the quadratic and quartic force constants K66=537(17) and K6666=4.98(12) cm−1 which in turn are used to estimate the pertinent cubic band stretching interaction constants K466=−149.3(50) cm−1 and account for the unexpected behavior in the rotational constant B16. Second order expansion of the vibrational term energies, give X46=−21.61(2), X67=−7.694(1), X66=−14.84(90), g66=−31.04(90) cm−1, neglecting corrections for Fermi resonance. The common isotopic species equilibrium rotational constant Be is evaluated to be 3681.1(11) MHz.

The spectroscopy and molecular dynamics of the high frequency ν16 intermolecular vibrations in HCN---HF and DCN---DF